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Tert-butyl (2S)-1-(4-methylcyclohexyl)pyrrolidine-2-carboxylate

C16H29NO2 — CID 115537275

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACtert-butyl (2S)-1-(4-methylcyclohexyl)pyrrolidine-2-carboxylate
SMILESCC1CCC(N2CCC[C@H]2C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H29NO2/c1-12-7-9-13(10-8-12)17-11-5-6-14(17)15(18)19-16(2,3)4/h12-14H,5-11H2,1-4H3/t12?,13?,14-/m0/s1
InChIKeyCIYOPDUMQNRTFT-RUXDESIVSA-N
MW267.41 g/mol
LogP3.37
Rot. Bonds2

About Tert-butyl (2S)-1-(4-methylcyclohexyl)pyrrolidine-2-carboxylate

Tert-butyl (2S)-1-(4-methylcyclohexyl)pyrrolidine-2-carboxylate (PubChem CID 115537275) has the molecular formula C16H29NO2 and a molecular weight of 267.41 g/mol. Its IUPAC name is tert-butyl (2S)-1-(4-methylcyclohexyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound NameTert-butyl (2S)-1-(4-methylcyclohexyl)pyrrolidine-2-carboxylate
PubChem CID115537275
Molecular FormulaC16H29NO2
Molecular Weight267.41 g/mol
Exact Mass267.22
IUPAC Nametert-butyl (2S)-1-(4-methylcyclohexyl)pyrrolidine-2-carboxylate
SMILESCC1CCC(N2CCC[C@H]2C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H29NO2/c1-12-7-9-13(10-8-12)17-11-5-6-14(17)15(18)19-16(2,3)4/h12-14H,5-11H2,1-4H3/t12?,13?,14-/m0/s1
InChIKeyCIYOPDUMQNRTFT-RUXDESIVSA-N
XLogP3.37
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.41
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of Tert-butyl (2S)-1-(4-methylcyclohexyl)pyrrolidine-2-carboxylate?
The IUPAC name of Tert-butyl (2S)-1-(4-methylcyclohexyl)pyrrolidine-2-carboxylate (CID 115537275) is tert-butyl (2S)-1-(4-methylcyclohexyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for Tert-butyl (2S)-1-(4-methylcyclohexyl)pyrrolidine-2-carboxylate?
The canonical SMILES for Tert-butyl (2S)-1-(4-methylcyclohexyl)pyrrolidine-2-carboxylate is CC1CCC(N2CCC[C@H]2C(=O)OC(C)(C)C)CC1.
What is the InChIKey of Tert-butyl (2S)-1-(4-methylcyclohexyl)pyrrolidine-2-carboxylate?
The InChIKey is CIYOPDUMQNRTFT-RUXDESIVSA-N. The full InChI is InChI=1S/C16H29NO2/c1-12-7-9-13(10-8-12)17-11-5-6-14(17)15(18)19-16(2,3)4/h12-14H,5-11H2,1-4H3/t12?,13?,14-/m0/s1.
What are the key properties of Tert-butyl (2S)-1-(4-methylcyclohexyl)pyrrolidine-2-carboxylate?
Tert-butyl (2S)-1-(4-methylcyclohexyl)pyrrolidine-2-carboxylate has a molecular weight of 267.41 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl (2S)-1-(4-methylcyclohexyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 115537275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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